< Back to small molecule database

BDBM50646523

E3L065074
Internal ID: BDB065074
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB065074/BDB065074.sdf
Basic Properties
Compound ID
E3L065074
Internal ID
BDB065074
Molecular formula
C27H22N6O2
Molecular weight
462.513000
Exact mass
462.180424
XLogP
4.2448
TPSA
95.6800
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 253.00000000 nM
1 activity record(s) imported
InChIKey
FBXMEQULPHUWND-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4ccccn4)cc3)c2n1
Aliases
BDBM50646523 (preferred) 2-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-8-[(4-pyridin-2-ylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (source_name) BDBM50646523 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646523 medium
; target=WD repeat-containing protein 48
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646523 Open - 10.7270/Q2Z89J20 PMID: 38889606
PubChem CID177377987 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4ccccn4)cc3)c2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065074/BDB065074.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065074/BDB065074.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065074/BDB065074.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065074/BDB065074.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065074/BDB065074.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 48
Q8TAF3
E3 ligase component 		BindingDB:BDBM50646523 IC50 253 nM Moderate DOI: 10.7270/Q2Z89J20
PMID: 38889606 		1